Mrv1652306031607242D          

 27 29  0  0  0  0            999 V2000
   -4.7992    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22  6  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 16  2  0  0  0  0
 27 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12927

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CCNCC(O)C3=CC(O)=C(O)C=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3

> <INCHI_KEY>
WMCMJIGLYZDKRN-UHFFFAOYSA-N

> <FORMULA>
C17H21N5O5

> <MOLECULAR_WEIGHT>
375.385

> <EXACT_MASS>
375.154268796

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70439865180749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(2-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.8329144901453043

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.652430003451052

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359680968672036

> <JCHEM_PKA_STRONGEST_BASIC>
8.659555230254677

> <JCHEM_POLAR_SURFACE_AREA>
131.16

> <JCHEM_REFRACTIVITY>
97.09249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theodrenaline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12927

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Theodrenaline

> <SYNONYMS>
Theodrenaline

$$$$